CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186434 (2528285)

Formula C₁₂H₁₃NO₆S

MW 299.3

InChIKey KNMHYBMIBQQFJZ-PKGMMKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.3937

PSA 141.17

MR 70.7248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.35431

PM7_Total_Energy_ev -3784.79671

PM7_Electronic_Energy_ev -24503.43869

PM7_Dipole_Debye 3.87745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 286.17

PM7_COSMO_Volue_cubic_ang 315.66

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.398

PM7_Electronigativity_ev 5.398

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.809937761506276

OPENEYE_Name 5,5-dimethyl-2-(oxaloamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

SMILES c1(c2c(sc1NC(=O)C(=O)O)COC(C2)(C)C)C(=O)O

Canonical_SMILES OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CC(OC2)(C)C

InChI 1/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H

InChI_3D 1S/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)

AuxInfo 1/1/N:11,12,8,9,2,3,1,6,4,5,7,10,13,15,14,18,16,19,17,20/E:(1,2)(15,16)(17,18)/F:11,12,8,9,2,3,1,6,4,5,7,10,13,15,18,14,19,16,17,20/E:(1,2)/rA:33nCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s10;s10;s4s6;d5;d6;d7;s9s10;s5;s7;s3s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s18;s19;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;4.7859,-1.3695,0;5.7859,-1.3695,0;.868,.5079,0;.868,-1.5037,0;;-1.7228,-.3072,0;-.3457,.9384,0;4.2858,-.5035,0;3.981,1.4699,0;4.2859,-2.2356,0;6.2858,-.5034,0;0,-1.0058,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-1.635,-.7995,0;-1.8106,.185,0;-2.2151,-.395,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;4.5358,-.0705,0;2.4883,2.4807,0;6.7859,-2.2354,0;

Duplicates CHEMBL5186434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.sdf

Formula	C₁₂H₁₃NO₆S
MW	299.3
InChIKey	KNMHYBMIBQQFJZ-PKGMMKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.3937
PSA	141.17
MR	70.7248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.35431
PM7_Total_Energy_ev	-3784.79671
PM7_Electronic_Energy_ev	-24503.43869
PM7_Dipole_Debye	3.87745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	286.17
PM7_COSMO_Volue_cubic_ang	315.66
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.398
PM7_Electronigativity_ev	5.398
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.809937761506276
OPENEYE_Name	5,5-dimethyl-2-(oxaloamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
SMILES	c1(c2c(sc1NC(=O)C(=O)O)COC(C2)(C)C)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CC(OC2)(C)C
InChI	1/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H
InChI_3D	1S/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
AuxInfo	1/1/N:11,12,8,9,2,3,1,6,4,5,7,10,13,15,14,18,16,19,17,20/E:(1,2)(15,16)(17,18)/F:11,12,8,9,2,3,1,6,4,5,7,10,13,15,18,14,19,16,17,20/E:(1,2)/rA:33nCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s6;s2;s3;s8;s10;s10;s4s6;d5;d6;d7;s9s10;s5;s7;s3s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s18;s19;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;4.7859,-1.3695,0;5.7859,-1.3695,0;.868,.5079,0;.868,-1.5037,0;;-1.7228,-.3072,0;-.3457,.9384,0;4.2858,-.5035,0;3.981,1.4699,0;4.2859,-2.2356,0;6.2858,-.5034,0;0,-1.0058,0;2.3337,2.0052,0;6.2859,-2.2355,0;2.6938,-1.3184,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-1.635,-.7995,0;-1.8106,.185,0;-2.2151,-.395,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;4.5358,-.0705,0;2.4883,2.4807,0;6.7859,-2.2354,0;
Duplicates	CHEMBL5186434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186434.sdf